Dataset

Compound_11[Compound_11_roesy.jdx]

InChI	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
SMILES	O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=CC(O)=C12
InChI Key	SGEWCQFRYRRZDC-VPRICQMDSA-N

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p154.s1544.d6812
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6812
Version
Author	Lisa Vuadens, Robin Huber, Laurence Marcourt, Luis-Manuel Quiros-Guerrero, Olivier Auguste Kirchhoffer, Arnaud Gaudry, Renata Campos Nogueira, Elhadji Assane Diop, Sidi Mohamed Seck, Jean-Luc Wolfender and Emerson Ferreira Queiroz
Maintainer
Language	english
MetadataPublished	2025-10-14T16:12:30.000000Z
Related Molecule

Field	Value
Measurement Technique	rotating frame Overhauser effect spectroscopy
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : roesyphpr.2 Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
PD019025	ProbesDrugs
DB16836	DrugBank
85179586	PubChem: Thomson Pharma
3681-93-4	ACToR
9VP70K75OK	FDA SRS
514894	eMolecules
SCHEMBL25277	SureChEMBL
5280441	PubChem
ZINC000004245684	ZINC
MTBLC16954	Metabolights
9294	Brenda
CB3119208	ChemicalBook
60005878	NMRShiftDB
LMPK12110194	LipidMaps
HY-N0013	MedChemExpress
50362886	BindingDB
J14.961F	Nikkaji
HMDB0301980	Human Metabolome Database
DTXSID90190287	EPA CompTox Dashboard
CHEMBL487417	ChEMBL
16954	ChEBI
C01460	KEGG Ligand
The data in this table is sourced from UniChem at EBI.